(2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid

C32H44N2O10 — CID 98369030

About (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid

(2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid (PubChem CID 98369030) has the molecular formula C32H44N2O10 and a molecular weight of 616.71 g/mol. Its IUPAC name is (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid
• PubChem CID: 98369030
• Molecular Formula: C32H44N2O10
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.30
• IUPAC Name: (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid
• SMILES: C[C@@H]1[C@@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]24OO3
• InChI: InChI=1S/C32H44N2O10/c1-19-11-12-23-20(2)29(41-30-32(23)22(19)15-16-31(3,42-30)43-44-32)40-27(37)14-13-25(35)33-17-7-10-26(36)34-24(28(38)39)18-21-8-5-4-6-9-21/h4-6,8-9,19-20,22-24,29-30H,7,10-18H2,1-3H3,(H,33,35)(H,34,36)(H,38,39)/t19-,20+,22+,23-,24-,29+,30+,31+,32+/m1/s1
• InChIKey: GJLHYGAHXVIOTM-OHRHQKHPSA-N
• XLogP: 3.23
• TPSA: 158.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid (CID 98369030) is (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid is C[C@@H]1[C@@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]24OO3.

What is the InChIKey of (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid?

The InChIKey is GJLHYGAHXVIOTM-OHRHQKHPSA-N. The full InChI is InChI=1S/C32H44N2O10/c1-19-11-12-23-20(2)29(41-30-32(23)22(19)15-16-31(3,42-30)43-44-32)40-27(37)14-13-25(35)33-17-7-10-26(36)34-24(28(38)39)18-21-8-5-4-6-9-21/h4-6,8-9,19-20,22-24,29-30H,7,10-18H2,1-3H3,(H,33,35)(H,34,36)(H,38,39)/t19-,20+,22+,23-,24-,29+,30+,31+,32+/m1/s1.

What are the key properties of (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid?

(2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid has a molecular weight of 616.71 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 98369030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).